GENERAL INFO

Title: 000077390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1310.25041156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6454 -2.2133 -1.2888 6.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9702 -128.5347 -137.9263 -9.1855 -5.1640 7.0503

JOB |

Energies

Energy Value Units
SCF Done: -1310.25041091 Eh
Zero-point correction 0.290558 Eh
Thermal correction to Energy 0.311250 Eh
Thermal correction to Enthalpy 0.312195 Eh
Thermal correction to Gibbs Free Energy 0.238685 Eh
Sum of electronic and zero-point Energies -1309.959853 Eh
Sum of electronic and thermal Energies -1309.939160 Eh
Sum of electronic and thermal Enthalpies -1309.938216 Eh
Sum of electronic and thermal Free Energies -1310.011726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6061 -2.6488 0.0296 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1392 -125.6393 -141.6924 9.8361 -0.0052 0.0128

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